./iterations/neb0_image07_iter3_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:39:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.369 0.575 0.412- 32 1.10 31 1.10 8 1.87 7 1.88
2 0.365 0.464 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.462 0.505 0.393- 37 1.08 39 1.09 38 1.09 8 1.87
4 0.621 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.589 0.523 0.504- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.634 0.723 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.346 0.549 0.522- 18 1.66 17 1.66 2 1.87 1 1.88
8 0.431 0.586 0.407- 20 1.68 19 1.69 1 1.87 3 1.87
9 0.241 0.552 0.557- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.199 0.465 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.222 0.406 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.579 0.555 0.389- 22 1.63 21 1.67 5 1.86 4 1.88
13 0.616 0.706 0.388- 24 1.66 23 1.69 4 1.86 6 1.87
14 0.573 0.430 0.249- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.640 0.326 0.317- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.359 0.606 0.598- 33 0.98 7 1.66
18 0.291 0.547 0.515- 9 1.63 7 1.66
19 0.444 0.621 0.506- 40 0.97 8 1.69
20 0.444 0.638 0.324- 41 0.97 8 1.68
21 0.529 0.592 0.383- 54 0.95 12 1.67
22 0.579 0.490 0.322- 12 1.63 14 1.65
23 0.561 0.721 0.376- 61 0.97 13 1.69
24 0.644 0.755 0.318- 62 0.97 13 1.66
25 0.221 0.473 0.591- 9 1.75 10 1.75 11 1.76
26 0.216 0.427 0.405- 49 1.02 48 1.02 11 1.72
27 0.148 0.504 0.718- 51 1.02 50 1.02 10 1.73
28 0.585 0.352 0.292- 14 1.73 16 1.75 15 1.77
29 0.681 0.373 0.266- 69 1.01 70 1.02 16 1.72
30 0.518 0.252 0.228- 72 1.02 71 1.02 15 1.72
31 0.359 0.540 0.359- 1 1.10
32 0.354 0.624 0.395- 1 1.10
33 0.389 0.624 0.589- 17 0.98
34 0.356 0.425 0.508- 2 1.10
35 0.349 0.450 0.621- 2 1.10
36 0.401 0.462 0.567- 2 1.10
37 0.497 0.515 0.390- 3 1.08
38 0.453 0.482 0.330- 3 1.09
39 0.456 0.470 0.447- 3 1.09
40 0.475 0.636 0.512- 19 0.97
41 0.476 0.640 0.313- 20 0.97
42 0.239 0.596 0.637- 9 1.49
43 0.212 0.580 0.485- 9 1.49
44 0.192 0.392 0.713- 10 1.49
45 0.230 0.494 0.764- 10 1.49
46 0.265 0.369 0.522- 11 1.49
47 0.184 0.361 0.542- 11 1.49
48 0.243 0.442 0.369- 26 1.02
49 0.188 0.450 0.383- 26 1.02
50 0.147 0.554 0.733- 27 1.02
51 0.120 0.490 0.685- 27 1.02
52 0.655 0.599 0.370- 4 1.10
53 0.621 0.618 0.278- 4 1.10
54 0.531 0.640 0.379- 21 0.95
55 0.621 0.496 0.506- 5 1.10
56 0.563 0.487 0.524- 5 1.10
57 0.590 0.563 0.553- 5 1.10
58 0.629 0.776 0.523- 6 1.10
59 0.669 0.711 0.514- 6 1.10
60 0.615 0.692 0.553- 6 1.10
61 0.550 0.766 0.373- 23 0.97
62 0.661 0.791 0.343- 24 0.97
63 0.525 0.428 0.220- 14 1.49
64 0.602 0.446 0.171- 14 1.49
65 0.561 0.245 0.376- 15 1.49
66 0.505 0.333 0.358- 15 1.49
67 0.649 0.333 0.414- 16 1.49
68 0.643 0.255 0.289- 16 1.49
69 0.694 0.413 0.296- 29 1.01
70 0.684 0.376 0.198- 29 1.02
71 0.495 0.276 0.187- 30 1.02
72 0.535 0.217 0.194- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.369417630 0.575484620 0.411708910
0.365102970 0.463573620 0.557094740
0.462099310 0.505057960 0.392746480
0.621354060 0.617270490 0.351278290
0.589292880 0.522812690 0.503580140
0.633856610 0.722800810 0.504982120
0.346216340 0.548727940 0.522356420
0.431280860 0.585648910 0.407313320
0.240812290 0.551520970 0.556636740
0.198630250 0.465103170 0.698281790
0.221652830 0.405708420 0.515765850
0.578749180 0.554610060 0.388716480
0.615815290 0.705760920 0.387789440
0.572581640 0.429739450 0.248611910
0.541472840 0.295421550 0.315032790
0.639648380 0.326431990 0.316936880
0.359324860 0.605522310 0.598400990
0.291147200 0.546919080 0.515452340
0.444007990 0.621445690 0.506296360
0.444072010 0.638027610 0.323984390
0.529143550 0.592357120 0.383172950
0.579061080 0.490439240 0.321693730
0.560792440 0.720556670 0.376247720
0.643551950 0.755026580 0.317996180
0.221072050 0.473393420 0.590832100
0.215571920 0.427123330 0.405439700
0.148186580 0.504163870 0.718342350
0.585179480 0.351850200 0.291684790
0.680806650 0.372587250 0.265795530
0.517525390 0.252304340 0.228353700
0.359461130 0.539672220 0.359394150
0.353816050 0.623756560 0.394691530
0.389172270 0.623923080 0.588764300
0.356396090 0.424974670 0.507741400
0.349394750 0.449752250 0.620793770
0.401435060 0.462340770 0.567026420
0.497409390 0.514841730 0.389541790
0.452644780 0.481620950 0.329593460
0.456040310 0.470307840 0.447129490
0.474737400 0.635700870 0.512432280
0.475769180 0.640157130 0.312522830
0.239041120 0.595714980 0.636928810
0.211902380 0.579648340 0.485019060
0.191911170 0.392041430 0.712547900
0.230166720 0.494323230 0.764293200
0.264944980 0.369216600 0.521597780
0.184060620 0.361031000 0.542346220
0.242579440 0.441564260 0.369251390
0.187538950 0.450304320 0.383119850
0.147417870 0.553759050 0.733443420
0.120146710 0.490418820 0.684854910
0.654759480 0.598925300 0.370081580
0.620624070 0.618054400 0.277646310
0.530653920 0.639683950 0.378518010
0.621436460 0.496241640 0.506257960
0.563226030 0.487258570 0.523924120
0.590242490 0.563314530 0.553220880
0.628609450 0.775579890 0.523184780
0.669458410 0.711404760 0.514377320
0.614893740 0.692248610 0.552775140
0.550427300 0.766470770 0.373388100
0.661401470 0.790823090 0.343069700
0.525005560 0.427983270 0.219965180
0.601857060 0.445963950 0.171196650
0.561489860 0.244794020 0.376386650
0.504769850 0.333491520 0.358451660
0.648987130 0.332511860 0.414433240
0.643479720 0.255023940 0.288854340
0.693970570 0.413435660 0.296113250
0.683728820 0.375613370 0.198454680
0.495450500 0.275697020 0.187309840
0.535037560 0.216955760 0.194383130
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36941763 0.57548462 0.41170891
0.36510297 0.46357362 0.55709474
0.46209931 0.50505796 0.39274648
0.62135406 0.61727049 0.35127829
0.58929288 0.52281269 0.50358014
0.63385661 0.72280081 0.50498212
0.34621634 0.54872794 0.52235642
0.43128086 0.58564891 0.40731332
0.24081229 0.55152097 0.55663674
0.19863025 0.46510317 0.69828179
0.22165283 0.40570842 0.51576585
0.57874918 0.55461006 0.38871648
0.61581529 0.70576092 0.38778944
0.57258164 0.42973945 0.24861191
0.54147284 0.29542155 0.31503279
0.63964838 0.32643199 0.31693688
0.35932486 0.60552231 0.59840099
0.29114720 0.54691908 0.51545234
0.44400799 0.62144569 0.50629636
0.44407201 0.63802761 0.32398439
0.52914355 0.59235712 0.38317295
0.57906108 0.49043924 0.32169373
0.56079244 0.72055667 0.37624772
0.64355195 0.75502658 0.31799618
0.22107205 0.47339342 0.59083210
0.21557192 0.42712333 0.40543970
0.14818658 0.50416387 0.71834235
0.58517948 0.35185020 0.29168479
0.68080665 0.37258725 0.26579553
0.51752539 0.25230434 0.22835370
0.35946113 0.53967222 0.35939415
0.35381605 0.62375656 0.39469153
0.38917227 0.62392308 0.58876430
0.35639609 0.42497467 0.50774140
0.34939475 0.44975225 0.62079377
0.40143506 0.46234077 0.56702642
0.49740939 0.51484173 0.38954179
0.45264478 0.48162095 0.32959346
0.45604031 0.47030784 0.44712949
0.47473740 0.63570087 0.51243228
0.47576918 0.64015713 0.31252283
0.23904112 0.59571498 0.63692881
0.21190238 0.57964834 0.48501906
0.19191117 0.39204143 0.71254790
0.23016672 0.49432323 0.76429320
0.26494498 0.36921660 0.52159778
0.18406062 0.36103100 0.54234622
0.24257944 0.44156426 0.36925139
0.18753895 0.45030432 0.38311985
0.14741787 0.55375905 0.73344342
0.12014671 0.49041882 0.68485491
0.65475948 0.59892530 0.37008158
0.62062407 0.61805440 0.27764631
0.53065392 0.63968395 0.37851801
0.62143646 0.49624164 0.50625796
0.56322603 0.48725857 0.52392412
0.59024249 0.56331453 0.55322088
0.62860945 0.77557989 0.52318478
0.66945841 0.71140476 0.51437732
0.61489374 0.69224861 0.55277514
0.55042730 0.76647077 0.37338810
0.66140147 0.79082309 0.34306970
0.52500556 0.42798327 0.21996518
0.60185706 0.44596395 0.17119665
0.56148986 0.24479402 0.37638665
0.50476985 0.33349152 0.35845166
0.64898713 0.33251186 0.41443324
0.64347972 0.25502394 0.28885434
0.69397057 0.41343566 0.29611325
0.68372882 0.37561337 0.19845468
0.49545050 0.27569702 0.18730984
0.53503756 0.21695576 0.19438313
position of ions in cartesian coordinates (Angst):
11.08252890 11.50969240 6.17563365
10.95308910 9.27147240 8.35642110
13.86297930 10.10115920 5.89119720
18.64062180 12.34540980 5.26917435
17.67878640 10.45625380 7.55370210
19.01569830 14.45601620 7.57473180
10.38649020 10.97455880 7.83534630
12.93842580 11.71297820 6.10969980
7.22436870 11.03041940 8.34955110
5.95890750 9.30206340 10.47422685
6.64958490 8.11416840 7.73648775
17.36247540 11.09220120 5.83074720
18.47445870 14.11521840 5.81684160
17.17744920 8.59478900 3.72917865
16.24418520 5.90843100 4.72549185
19.18945140 6.52863980 4.75405320
10.77974580 12.11044620 8.97601485
8.73441600 10.93838160 7.73178510
13.32023970 12.42891380 7.59444540
13.32216030 12.76055220 4.85976585
15.87430650 11.84714240 5.74759425
17.37183240 9.80878480 4.82540595
16.82377320 14.41113340 5.64371580
19.30655850 15.10053160 4.76994270
6.63216150 9.46786840 8.86248150
6.46715760 8.54246660 6.08159550
4.44559740 10.08327740 10.77513525
17.55538440 7.03700400 4.37527185
20.42419950 7.45174500 3.98693295
15.52576170 5.04608680 3.42530550
10.78383390 10.79344440 5.39091225
10.61448150 12.47513120 5.92037295
11.67516810 12.47846160 8.83146450
10.69188270 8.49949340 7.61612100
10.48184250 8.99504500 9.31190655
12.04305180 9.24681540 8.50539630
14.92228170 10.29683460 5.84312685
13.57934340 9.63241900 4.94390190
13.68120930 9.40615680 6.70694235
14.24212200 12.71401740 7.68648420
14.27307540 12.80314260 4.68784245
7.17123360 11.91429960 9.55393215
6.35707140 11.59296680 7.27528590
5.75733510 7.84082860 10.68821850
6.90500160 9.88646460 11.46439800
7.94834940 7.38433200 7.82396670
5.52181860 7.22062000 8.13519330
7.27738320 8.83128520 5.53877085
5.62616850 9.00608640 5.74679775
4.42253610 11.07518100 11.00165130
3.60440130 9.80837640 10.27282365
19.64278440 11.97850600 5.55122370
18.61872210 12.36108800 4.16469465
15.91961760 12.79367900 5.67777015
18.64309380 9.92483280 7.59386940
16.89678090 9.74517140 7.85886180
17.70727470 11.26629060 8.29831320
18.85828350 15.51159780 7.84777170
20.08375230 14.22809520 7.71565980
18.44681220 13.84497220 8.29162710
16.51281900 15.32941540 5.60082150
19.84204410 15.81646180 5.14604550
15.75016680 8.55966540 3.29947770
18.05571180 8.91927900 2.56794975
16.84469580 4.89588040 5.64579975
15.14309550 6.66983040 5.37677490
19.46961390 6.65023720 6.21649860
19.30439160 5.10047880 4.33281510
20.81911710 8.26871320 4.44169875
20.51186460 7.51226740 2.97682020
14.86351500 5.51394040 2.80964760
16.05112680 4.33911520 2.91574695
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508460. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2390
Maximum index for augmentation-charges 4248 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1631462E+04 (-0.4229006E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22046.56513942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.54936467
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03382082
eigenvalues EBANDS = -926.33356797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1631.46233406 eV
energy without entropy = 1631.42851324 energy(sigma->0) = 1631.45106045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1326545E+04 (-0.1247195E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22046.56513942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.54936467
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00143714
eigenvalues EBANDS = -2252.84624410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.91727425 eV
energy without entropy = 304.91583711 energy(sigma->0) = 304.91679521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6567343E+03 (-0.6518885E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22046.56513942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.54936467
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01400539
eigenvalues EBANDS = -2909.59311445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.81702785 eV
energy without entropy = -351.83103324 energy(sigma->0) = -351.82169631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8090220E+02 (-0.8055219E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22046.56513942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.54936467
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03325933
eigenvalues EBANDS = -2990.51456355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.71922301 eV
energy without entropy = -432.75248234 energy(sigma->0) = -432.73030946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1908982E+01 (-0.1905248E+01)
number of electron 184.0000026 magnetization
augmentation part 8.3013010 magnetization
Broyden mixing:
rms(total) = 0.42651E+01 rms(broyden)= 0.42625E+01
rms(prec ) = 0.44248E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22046.56513942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.54936467
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03364399
eigenvalues EBANDS = -2992.42393018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.62820498 eV
energy without entropy = -434.66184898 energy(sigma->0) = -434.63941965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4600780E+02 (-0.1487218E+02)
number of electron 184.0000019 magnetization
augmentation part 6.4190894 magnetization
Broyden mixing:
rms(total) = 0.20815E+01 rms(broyden)= 0.20807E+01
rms(prec ) = 0.21194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22471.54045271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.79636649
PAW double counting = 10128.45072204 -9982.96680115
entropy T*S EENTRO = 0.04457945
eigenvalues EBANDS = -2541.57443286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.62040937 eV
energy without entropy = -388.66498882 energy(sigma->0) = -388.63526918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3511148E+01 (-0.1257604E+01)
number of electron 184.0000018 magnetization
augmentation part 6.1226281 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.10638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22613.16421823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.03693801
PAW double counting = 15059.84152541 -14915.10763868
entropy T*S EENTRO = 0.05152496
eigenvalues EBANDS = -2403.93700205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.10926122 eV
energy without entropy = -385.16078618 energy(sigma->0) = -385.12643621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1410784E+01 (-0.3184959E+00)
number of electron 184.0000019 magnetization
augmentation part 6.2176711 magnetization
Broyden mixing:
rms(total) = 0.42996E+00 rms(broyden)= 0.42989E+00
rms(prec ) = 0.44866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2596 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22684.43069491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98627991
PAW double counting = 17268.51235358 -17123.99867653
entropy T*S EENTRO = 0.01667973
eigenvalues EBANDS = -2334.95402787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69847673 eV
energy without entropy = -383.71515647 energy(sigma->0) = -383.70403664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5717114E+00 (-0.6864043E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1881191 magnetization
Broyden mixing:
rms(total) = 0.97671E-01 rms(broyden)= 0.97597E-01
rms(prec ) = 0.11773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
2.2850 1.0104 1.0104 1.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22766.03559643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13037789
PAW double counting = 18938.26576695 -18794.05958787
entropy T*S EENTRO = 0.02380083
eigenvalues EBANDS = -2256.62113609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12676535 eV
energy without entropy = -383.15056618 energy(sigma->0) = -383.13469896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6105066E-01 (-0.1390364E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1773027 magnetization
Broyden mixing:
rms(total) = 0.70859E-01 rms(broyden)= 0.70808E-01
rms(prec ) = 0.87212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
2.2650 1.3484 1.0209 1.0209 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22788.04827994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72081116
PAW double counting = 19021.21922143 -18876.97044132
entropy T*S EENTRO = 0.02657577
eigenvalues EBANDS = -2235.18321116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06571469 eV
energy without entropy = -383.09229046 energy(sigma->0) = -383.07457328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2215087E-01 (-0.4172381E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1752752 magnetization
Broyden mixing:
rms(total) = 0.52192E-01 rms(broyden)= 0.52137E-01
rms(prec ) = 0.68279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
2.1181 2.1181 1.1246 1.1246 0.8421 0.6828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22800.57997131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94066063
PAW double counting = 19019.56227643 -18875.26290181
entropy T*S EENTRO = 0.02664885
eigenvalues EBANDS = -2222.89988599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04356383 eV
energy without entropy = -383.07021268 energy(sigma->0) = -383.05244678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2333277E-01 (-0.4772223E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1765355 magnetization
Broyden mixing:
rms(total) = 0.42607E-01 rms(broyden)= 0.42452E-01
rms(prec ) = 0.54815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
2.3363 2.3363 1.0948 1.0948 0.9562 0.9562 0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22819.98034757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25336007
PAW double counting = 18993.89581347 -18849.53116489
entropy T*S EENTRO = 0.02448536
eigenvalues EBANDS = -2203.85198686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02023105 eV
energy without entropy = -383.04471642 energy(sigma->0) = -383.02839284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7827972E-02 (-0.3222766E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1734050 magnetization
Broyden mixing:
rms(total) = 0.21168E-01 rms(broyden)= 0.21031E-01
rms(prec ) = 0.32897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
2.7089 2.7089 0.9684 0.9684 1.0620 1.0620 0.9338 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22831.83624060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46080775
PAW double counting = 18989.79175491 -18845.40964411
entropy T*S EENTRO = 0.02581333
eigenvalues EBANDS = -2192.21450372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01240308 eV
energy without entropy = -383.03821641 energy(sigma->0) = -383.02100753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3987166E-03 (-0.9647164E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1710258 magnetization
Broyden mixing:
rms(total) = 0.15021E-01 rms(broyden)= 0.15012E-01
rms(prec ) = 0.23158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
3.1688 2.4975 1.2629 1.2629 0.9976 0.9976 0.9122 0.9122 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22846.51568110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67274565
PAW double counting = 18969.81724257 -18825.40976764
entropy T*S EENTRO = 0.02504878
eigenvalues EBANDS = -2177.77120200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01200437 eV
energy without entropy = -383.03705315 energy(sigma->0) = -383.02035396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9961694E-02 (-0.7186241E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1690197 magnetization
Broyden mixing:
rms(total) = 0.10706E-01 rms(broyden)= 0.10700E-01
rms(prec ) = 0.16211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
3.6735 2.4645 1.4452 1.4452 0.9619 0.9619 0.9398 0.9398 0.8851 0.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22856.07399851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76411196
PAW double counting = 18956.90603020 -18812.49487801
entropy T*S EENTRO = 0.02519353
eigenvalues EBANDS = -2168.31803459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02196606 eV
energy without entropy = -383.04715959 energy(sigma->0) = -383.03036390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1104480E-01 (-0.2731205E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1695093 magnetization
Broyden mixing:
rms(total) = 0.67267E-02 rms(broyden)= 0.67144E-02
rms(prec ) = 0.10079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
4.9283 2.4746 2.4746 1.1708 1.1708 1.0209 1.0209 0.8974 0.8759 0.8759
0.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22864.39598941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81333228
PAW double counting = 18939.94788164 -18795.52810515
entropy T*S EENTRO = 0.02549285
eigenvalues EBANDS = -2160.06523244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03301086 eV
energy without entropy = -383.05850371 energy(sigma->0) = -383.04150848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1105265E-01 (-0.2486244E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1692935 magnetization
Broyden mixing:
rms(total) = 0.54715E-02 rms(broyden)= 0.54692E-02
rms(prec ) = 0.68759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
5.5768 2.6248 2.3944 1.2046 1.1347 1.1347 0.9822 0.9822 0.9897 0.9897
0.8000 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22870.66545686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84446310
PAW double counting = 18935.74554427 -18791.32380663
entropy T*S EENTRO = 0.02546834
eigenvalues EBANDS = -2153.83988509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04406352 eV
energy without entropy = -383.06953185 energy(sigma->0) = -383.05255296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7175310E-02 (-0.1109750E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1694250 magnetization
Broyden mixing:
rms(total) = 0.39961E-02 rms(broyden)= 0.39901E-02
rms(prec ) = 0.49259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5702
5.6787 2.6966 2.3912 1.3092 1.3092 1.1455 0.9977 0.9977 0.9470 0.9470
0.8004 0.8004 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22872.17822145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83752713
PAW double counting = 18937.20887265 -18792.78561113
entropy T*S EENTRO = 0.02530501
eigenvalues EBANDS = -2152.32872040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05123883 eV
energy without entropy = -383.07654384 energy(sigma->0) = -383.05967383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5037244E-02 (-0.2622430E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1688675 magnetization
Broyden mixing:
rms(total) = 0.26638E-02 rms(broyden)= 0.26625E-02
rms(prec ) = 0.34324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6692
6.6777 3.0864 2.2932 2.0423 1.2334 1.2334 0.9432 0.9432 0.9815 0.9815
0.8788 0.8788 0.8032 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22872.85509996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83464852
PAW double counting = 18942.75933228 -18798.33642294
entropy T*S EENTRO = 0.02529376
eigenvalues EBANDS = -2151.65363710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05627607 eV
energy without entropy = -383.08156983 energy(sigma->0) = -383.06470732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4561383E-02 (-0.2287089E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1688114 magnetization
Broyden mixing:
rms(total) = 0.16019E-02 rms(broyden)= 0.16015E-02
rms(prec ) = 0.21099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7396
7.2345 3.5121 2.3153 2.3153 1.3011 1.3011 1.1913 0.9784 0.9784 0.9755
0.9755 0.8918 0.8918 0.8401 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22873.62744616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82828396
PAW double counting = 18945.69586540 -18801.27188635
entropy T*S EENTRO = 0.02530162
eigenvalues EBANDS = -2150.88056529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06083745 eV
energy without entropy = -383.08613907 energy(sigma->0) = -383.06927133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3185687E-02 (-0.2272722E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1688439 magnetization
Broyden mixing:
rms(total) = 0.85235E-03 rms(broyden)= 0.85055E-03
rms(prec ) = 0.11594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
7.6449 3.9540 2.3782 2.3782 1.4207 1.2721 1.2721 0.9585 0.9585 0.9638
0.9638 0.9455 0.9455 0.8830 0.8022 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22873.81475813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82197582
PAW double counting = 18946.55020534 -18802.12600788
entropy T*S EENTRO = 0.02532325
eigenvalues EBANDS = -2150.69037090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06402314 eV
energy without entropy = -383.08934639 energy(sigma->0) = -383.07246422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1159494E-02 (-0.4824277E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1688319 magnetization
Broyden mixing:
rms(total) = 0.72776E-03 rms(broyden)= 0.72745E-03
rms(prec ) = 0.90689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8043
7.9589 4.3353 2.5554 2.5554 1.5148 1.5148 0.3925 1.0370 1.0370 1.1543
1.1543 0.9647 0.9647 1.0045 0.8662 0.8662 0.7970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22873.89535886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82023363
PAW double counting = 18946.76390373 -18802.33968425
entropy T*S EENTRO = 0.02530545
eigenvalues EBANDS = -2150.60919171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06518264 eV
energy without entropy = -383.09048808 energy(sigma->0) = -383.07361778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7379385E-03 (-0.3761522E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1688206 magnetization
Broyden mixing:
rms(total) = 0.46873E-03 rms(broyden)= 0.46814E-03
rms(prec ) = 0.58011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8248
8.1956 4.9309 2.6067 2.6067 1.8909 1.3150 1.3150 0.3925 1.0211 1.0211
1.0501 1.0501 0.9529 0.9529 0.9107 0.9107 0.8822 0.8409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22873.87443702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81818037
PAW double counting = 18946.02930428 -18801.60498752
entropy T*S EENTRO = 0.02528563
eigenvalues EBANDS = -2150.62887567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06592057 eV
energy without entropy = -383.09120621 energy(sigma->0) = -383.07434912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2991593E-03 (-0.9403348E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1687814 magnetization
Broyden mixing:
rms(total) = 0.40653E-03 rms(broyden)= 0.40646E-03
rms(prec ) = 0.47248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
8.2879 5.1370 2.7435 2.6343 1.8602 1.4041 1.4041 1.1174 1.1174 0.3925
1.0483 1.0483 1.0053 1.0053 0.8682 0.8682 0.9684 0.9684 0.8078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22873.89763310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81860580
PAW double counting = 18945.87961010 -18801.45551042
entropy T*S EENTRO = 0.02528822
eigenvalues EBANDS = -2150.60618970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06621973 eV
energy without entropy = -383.09150796 energy(sigma->0) = -383.07464914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1625881E-03 (-0.7817321E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1687783 magnetization
Broyden mixing:
rms(total) = 0.22894E-03 rms(broyden)= 0.22862E-03
rms(prec ) = 0.27912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8519
8.3318 5.4396 2.9524 2.5551 2.0400 2.0400 1.1256 1.1256 0.3925 1.0142
1.0142 0.9706 0.9706 1.1749 1.1749 1.1934 0.8763 0.8763 0.9584 0.8105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22873.89865714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81852179
PAW double counting = 18945.38766087 -18800.96354317
entropy T*S EENTRO = 0.02529150
eigenvalues EBANDS = -2150.60526553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06638232 eV
energy without entropy = -383.09167382 energy(sigma->0) = -383.07481282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1094620E-03 (-0.4481489E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1688008 magnetization
Broyden mixing:
rms(total) = 0.19212E-03 rms(broyden)= 0.19201E-03
rms(prec ) = 0.21839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8697
8.5587 5.8847 3.3766 2.4295 2.4295 1.7645 1.1557 1.1557 0.3925 1.0076
1.0076 1.2797 1.2341 1.2341 0.9764 0.9764 0.8804 0.8804 0.9592 0.8405
0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22873.89813863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81840475
PAW double counting = 18945.26325367 -18800.83907664
entropy T*S EENTRO = 0.02529024
eigenvalues EBANDS = -2150.60583454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06649178 eV
energy without entropy = -383.09178202 energy(sigma->0) = -383.07492186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4308827E-04 (-0.2256192E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1687997 magnetization
Broyden mixing:
rms(total) = 0.14805E-03 rms(broyden)= 0.14800E-03
rms(prec ) = 0.16472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9029
8.6569 6.2615 3.7562 2.4847 2.4847 1.9843 1.1645 1.1645 1.4232 1.4232
0.3925 1.0145 1.0145 1.1181 1.1181 0.9652 0.9652 0.8787 0.8787 0.9518
0.9518 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22873.89878611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81840808
PAW double counting = 18945.25757397 -18800.83340295
entropy T*S EENTRO = 0.02528753
eigenvalues EBANDS = -2150.60522476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06653487 eV
energy without entropy = -383.09182240 energy(sigma->0) = -383.07496405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2933326E-04 (-0.1498842E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1688046 magnetization
Broyden mixing:
rms(total) = 0.51702E-04 rms(broyden)= 0.51583E-04
rms(prec ) = 0.64595E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9071
8.7916 6.4660 4.0235 2.5772 2.5772 1.7781 1.7781 1.2040 1.2040 0.3925
1.0214 1.0214 1.2092 1.2092 0.9722 0.9722 1.0735 1.0735 1.0372 0.8794
0.8794 0.8102 0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22873.89878982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81844019
PAW double counting = 18945.36311161 -18800.93892474
entropy T*S EENTRO = 0.02528476
eigenvalues EBANDS = -2150.60529556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06656420 eV
energy without entropy = -383.09184896 energy(sigma->0) = -383.07499246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1060164E-04 (-0.6580163E-07)
number of electron 184.0000019 magnetization
augmentation part 6.1687986 magnetization
Broyden mixing:
rms(total) = 0.54950E-04 rms(broyden)= 0.54907E-04
rms(prec ) = 0.62157E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
8.8568 6.8120 4.3579 2.6434 2.6434 1.9114 1.9114 1.1978 1.1978 0.3925
1.0289 1.0289 1.1699 1.1699 1.1921 1.1921 0.9732 0.9732 1.0436 0.8844
0.8844 0.8116 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22873.90099645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81854187
PAW double counting = 18945.42064578 -18800.99649130
entropy T*S EENTRO = 0.02528419
eigenvalues EBANDS = -2150.60316826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06657481 eV
energy without entropy = -383.09185900 energy(sigma->0) = -383.07500287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7093980E-05 (-0.2996640E-07)
number of electron 184.0000019 magnetization
augmentation part 6.1687986 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16533.92790377
-Hartree energ DENC = -22873.90092350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81855539
PAW double counting = 18945.44233411 -18801.01818515
entropy T*S EENTRO = 0.02528435
eigenvalues EBANDS = -2150.60325647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06658190 eV
energy without entropy = -383.09186625 energy(sigma->0) = -383.07501002
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.1825 2 -57.2012 3 -56.9892 4 -58.0628 5 -57.9928
6 -58.3871 7 -92.8422 8 -92.9210 9 -92.9841 10 -92.7679
11 -92.7388 12 -93.7382 13 -93.9710 14 -93.5565 15 -93.2006
16 -93.2865 17 -79.1631 18 -79.5893 19 -79.8786 20 -79.5308
21 -80.2918 22 -80.2917 23 -80.9100 24 -80.6502 25 -71.8754
26 -72.1052 27 -72.2541 28 -72.3603 29 -72.7867 30 -72.6358
31 -41.2711 32 -41.2034 33 -43.2612 34 -41.0097 35 -40.9801
36 -41.0402 37 -41.1064 38 -41.0137 39 -41.0605 40 -44.2704
41 -44.0077 42 -39.7645 43 -39.6725 44 -39.8114 45 -39.7984
46 -39.7165 47 -39.7582 48 -42.8326 49 -42.8556 50 -42.9541
51 -42.9768 52 -42.1602 53 -42.1060 54 -44.7410 55 -41.7845
56 -41.7280 57 -41.8283 58 -42.1960 59 -42.1652 60 -42.1526
61 -45.1958 62 -45.0559 63 -40.3005 64 -40.2573 65 -40.2454
66 -40.2069 67 -40.2170 68 -40.2212 69 -43.5215 70 -43.4856
71 -43.3118 72 -43.3363
E-fermi : -5.1074 XC(G=0): -1.0244 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4619 2.00000
2 -25.0678 2.00000
3 -24.8392 2.00000
4 -24.3919 2.00000
5 -24.2563 2.00000
6 -23.9000 2.00000
7 -23.8058 2.00000
8 -23.3682 2.00000
9 -20.9678 2.00000
10 -20.7584 2.00000
11 -20.4323 2.00000
12 -20.2580 2.00000
13 -20.0001 2.00000
14 -19.4488 2.00000
15 -17.6914 2.00000
16 -17.2253 2.00000
17 -16.8269 2.00000
18 -16.7245 2.00000
19 -16.2425 2.00000
20 -15.9300 2.00000
21 -14.3395 2.00000
22 -13.8480 2.00000
23 -13.3935 2.00000
24 -13.2160 2.00000
25 -13.1082 2.00000
26 -12.8655 2.00000
27 -12.7050 2.00000
28 -12.6861 2.00000
29 -12.3643 2.00000
30 -12.0828 2.00000
31 -11.9234 2.00000
32 -11.7517 2.00000
33 -11.7385 2.00000
34 -11.4352 2.00000
35 -11.3406 2.00000
36 -11.2519 2.00000
37 -11.1034 2.00000
38 -10.6785 2.00000
39 -10.5877 2.00000
40 -10.3279 2.00000
41 -10.3138 2.00000
42 -10.1740 2.00000
43 -10.0238 2.00000
44 -9.8766 2.00000
45 -9.8588 2.00000
46 -9.7062 2.00000
47 -9.6266 2.00000
48 -9.6010 2.00000
49 -9.5357 2.00000
50 -9.4690 2.00000
51 -9.3158 2.00000
52 -9.2681 2.00000
53 -9.1153 2.00000
54 -9.0679 2.00000
55 -8.9520 2.00000
56 -8.9418 2.00000
57 -8.8923 2.00000
58 -8.8413 2.00000
59 -8.6862 2.00000
60 -8.6022 2.00000
61 -8.4846 2.00000
62 -8.4464 2.00000
63 -8.3877 2.00000
64 -8.3735 2.00000
65 -8.3196 2.00000
66 -8.1340 2.00000
67 -7.9521 2.00000
68 -7.9299 2.00000
69 -7.7677 2.00000
70 -7.6883 2.00000
71 -7.6392 2.00000
72 -7.5744 2.00000
73 -7.4231 2.00000
74 -7.3707 2.00000
75 -7.3093 2.00000
76 -7.2796 2.00000
77 -7.1981 2.00000
78 -7.1086 2.00000
79 -7.0853 2.00000
80 -6.8897 2.00000
81 -6.6596 2.00000
82 -6.5532 2.00000
83 -6.4915 2.00000
84 -6.4700 2.00000
85 -6.4355 2.00000
86 -6.1852 2.00000
87 -5.9993 2.00000
88 -5.9219 2.00000
89 -5.7514 2.00005
90 -5.6827 2.00037
91 -5.3214 2.06189
92 -5.2527 1.93769
93 -1.1493 -0.00000
94 -0.7037 -0.00000
95 -0.4670 -0.00000
96 -0.4397 -0.00000
97 -0.2804 -0.00000
98 -0.2229 -0.00000
99 -0.0851 -0.00000
100 0.0359 -0.00000
101 0.0621 -0.00000
102 0.0849 -0.00000
103 0.1375 -0.00000
104 0.2462 0.00000
105 0.3042 0.00000
106 0.3415 0.00000
107 0.3876 0.00000
108 0.4614 0.00000
109 0.5071 0.00000
110 0.5307 0.00000
111 0.5552 0.00000
112 0.6177 0.00000
113 0.6328 0.00000
114 0.6986 0.00000
115 0.7032 0.00000
116 0.7344 0.00000
117 0.7684 0.00000
118 0.8128 0.00000
119 0.8472 0.00000
120 0.8747 0.00000
121 0.8899 0.00000
122 0.9097 0.00000
123 0.9517 0.00000
124 0.9670 0.00000
125 0.9746 0.00000
126 1.0219 0.00000
127 1.0420 0.00000
128 1.0682 0.00000
129 1.1007 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.155 13.503 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.503 17.954 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.295 -0.002 0.001 8.405 0.004 -0.002
-0.003 -0.004 -0.002 -4.291 -0.002 0.004 8.397 0.003
-0.001 -0.002 0.001 -0.002 -4.289 -0.002 0.003 8.394
-0.002 -0.003 8.405 0.004 -0.002 -18.582 -0.008 0.004
0.009 0.012 0.004 8.397 0.003 -0.008 -18.566 -0.006
0.005 0.006 -0.002 0.003 8.394 0.004 -0.006 -18.560
total augmentation occupancy for first ion, spin component: 1
7.243 -3.066 0.055 -0.173 -0.117 0.008 -0.027 -0.018
-3.066 1.323 -0.040 0.139 0.086 -0.004 0.015 0.010
0.055 -0.040 1.593 -0.001 -0.002 0.139 0.005 -0.003
-0.173 0.139 -0.001 1.595 -0.005 0.005 0.129 0.003
-0.117 0.086 -0.002 -0.005 1.592 -0.003 0.003 0.125
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.018 0.010 -0.003 0.003 0.125 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4597.83870 5888.83230 6047.24459 1543.56659 990.45522 -2203.36580
Hartree 6329.13303 7956.38586 8588.37747 1283.48193 818.74809 -2022.24819
E(xc) -723.45073 -724.27861 -725.57069 0.76731 0.38562 -0.19313
Local -12860.96822-15820.56392-16671.84347 -2800.65355 -1782.60263 4230.58048
n-local -66.44791 -63.49180 -67.12716 0.20521 0.58802 0.61771
augment 8.25795 9.69170 13.55934 -1.35254 -1.07128 -0.16615
Kinetic 2695.32046 2732.67050 2791.39545 -23.40600 -26.63437 -5.14651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5539778 -7.9912223 -11.2017221 2.6089414 -0.1313187 0.0784107
in kB -1.3447569 -1.4225950 -1.9941272 0.4644430 -0.0233773 0.0139587
external PRESSURE = -1.5871597 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.756E+02 -.482E+02 -.251E+02 0.785E+02 0.540E+02 0.284E+02 -.289E+01 -.578E+01 -.328E+01 0.222E-05 0.905E-05 0.144E-04
-.476E+02 0.604E+01 0.875E+02 0.483E+02 -.566E+01 -.948E+02 -.684E+00 -.377E+00 0.720E+01 -.729E-05 0.591E-05 -.120E-04
0.600E+02 -.488E+01 0.611E+02 -.648E+02 0.812E+01 -.653E+02 0.476E+01 -.325E+01 0.429E+01 0.836E-05 -.199E-05 0.226E-05
-.310E+02 0.777E+02 0.506E+02 0.346E+02 -.828E+02 -.542E+02 -.365E+01 0.507E+01 0.355E+01 -.384E-05 0.116E-04 -.619E-05
-----------------------------------------------------------------------------------------------
-.103E+03 -.638E+02 0.571E+01 -.249E-12 -.171E-12 -.853E-13 0.103E+03 0.638E+02 -.573E+01 0.453E-03 -.219E-03 -.862E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08253 11.50969 6.17563 0.097709 -0.041508 -0.020082
10.95309 9.27147 8.35642 0.016211 -0.044279 0.002472
13.86298 10.10116 5.89120 -0.651824 -0.208701 -0.046616
18.64062 12.34541 5.26917 0.167639 -0.003412 0.004140
17.67879 10.45625 7.55370 0.030407 -0.021674 0.035890
19.01570 14.45602 7.57473 0.015218 -0.000745 0.013682
10.38649 10.97456 7.83535 -0.144294 0.021934 0.000305
12.93843 11.71298 6.10970 0.029848 0.027490 -0.058612
7.22437 11.03042 8.34955 -0.104990 -0.099891 0.052480
5.95891 9.30206 10.47423 -0.036487 0.053113 -0.055281
6.64958 8.11417 7.73649 -0.029332 0.071140 -0.004683
17.36248 11.09220 5.83075 0.215436 0.249870 0.046872
18.47446 14.11522 5.81684 -0.111383 -0.006039 0.011037
17.17745 8.59479 3.72918 0.019936 0.157400 0.035346
16.24419 5.90843 4.72549 0.055503 0.074077 0.148001
19.18945 6.52864 4.75405 0.097381 0.001822 0.002027
10.77975 12.11045 8.97601 -0.012735 -0.020028 0.002123
8.73442 10.93838 7.73179 0.169550 0.034553 -0.032459
13.32024 12.42891 7.59445 -0.152508 -0.038308 -0.086659
13.32216 12.76055 4.85977 -0.478371 -0.034340 0.229435
15.87431 11.84714 5.74759 0.715177 -0.830518 0.107052
17.37183 9.80878 4.82541 -0.025681 -0.158118 -0.158080
16.82377 14.41113 5.64372 0.066310 0.053306 0.014147
19.30656 15.10053 4.76994 0.033178 0.040589 -0.007606
6.63216 9.46787 8.86248 0.026477 0.027649 -0.000501
6.46716 8.54247 6.08160 0.025640 -0.020297 -0.021234
4.44560 10.08328 10.77514 0.017531 -0.009135 0.033430
17.55538 7.03700 4.37527 -0.076159 -0.065907 -0.001007
20.42420 7.45175 3.98693 -0.059033 -0.030453 0.023887
15.52576 5.04609 3.42531 -0.006180 -0.010269 -0.115737
10.78383 10.79344 5.39091 0.001636 0.004942 0.015103
10.61448 12.47513 5.92037 -0.008060 0.033698 -0.004960
11.67517 12.47846 8.83146 0.030296 0.008654 -0.006818
10.69188 8.49949 7.61612 -0.000508 0.014077 0.006013
10.48184 8.99505 9.31191 -0.011361 0.002495 0.001042
12.04305 9.24682 8.50540 0.002923 -0.001561 -0.001961
14.92228 10.29683 5.84313 -0.146414 -0.273302 0.021685
13.57934 9.63242 4.94390 -0.191736 -0.210906 -0.131115
13.68121 9.40616 6.70694 -0.259330 -0.357996 0.250318
14.24212 12.71402 7.68648 0.083431 -0.042776 0.049402
14.27308 12.80314 4.68784 0.099898 -0.140122 -0.233348
7.17123 11.91430 9.55393 0.010254 0.013421 -0.003919
6.35707 11.59297 7.27529 0.005331 0.014146 -0.006649
5.75734 7.84083 10.68822 0.009590 -0.010592 0.005816
6.90500 9.88646 11.46440 0.005446 0.001917 0.014391
7.94835 7.38433 7.82397 0.007654 -0.014220 -0.010147
5.52182 7.22062 8.13519 0.004063 0.002214 0.001237
7.27738 8.83129 5.53877 -0.019719 0.003402 0.016253
5.62617 9.00609 5.74680 0.008592 0.005659 0.005987
4.42254 11.07518 11.00165 0.005164 -0.014503 -0.008332
3.60440 9.80838 10.27282 0.008114 -0.000836 -0.001449
19.64278 11.97851 5.55122 0.025900 0.026291 -0.025162
18.61872 12.36109 4.16469 -0.003460 -0.002871 -0.010376
15.91962 12.79368 5.67777 0.535624 1.761864 -0.048522
18.64309 9.92483 7.59387 -0.021548 0.009367 0.013732
16.89678 9.74517 7.85886 -0.018359 0.006798 -0.004617
17.70727 11.26629 8.29831 -0.008316 0.004114 -0.008985
18.85828 15.51160 7.84777 -0.001495 -0.004026 -0.002211
20.08375 14.22810 7.71566 -0.007930 0.000102 0.001087
18.44681 13.84497 8.29163 -0.000833 -0.000037 -0.001864
16.51282 15.32942 5.60082 0.003352 0.004310 -0.001773
19.84204 15.81646 5.14605 -0.017497 -0.020518 -0.018789
15.75017 8.55967 3.29948 -0.022292 -0.007478 -0.002784
18.05571 8.91928 2.56795 -0.007790 -0.001796 0.018060
16.84470 4.89588 5.64580 -0.009346 0.006183 -0.021179
15.14310 6.66983 5.37677 -0.006474 0.006024 -0.010250
19.46961 6.65024 6.21650 -0.009227 0.006288 -0.001313
19.30439 5.10048 4.33282 -0.001102 0.001804 -0.005547
20.81912 8.26871 4.44170 0.021708 0.021291 0.011659
20.51186 7.51227 2.97682 0.004737 0.003214 -0.028503
14.86351 5.51394 2.80965 -0.002989 -0.020508 0.014651
16.05113 4.33912 2.91575 -0.008103 -0.007543 0.000366
-----------------------------------------------------------------------------------
total drift: 0.010553 -0.008075 -0.022113
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0665819000 eV
energy without entropy= -383.0918662534 energy(sigma->0) = -383.07501002
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.493 0.013 2.177
2 0.672 1.504 0.017 2.194
3 0.677 1.526 0.018 2.222
4 0.671 1.496 0.013 2.180
5 0.672 1.506 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.667 0.956 0.331 1.954
8 0.674 0.950 0.306 1.929
9 0.673 0.965 0.276 1.914
10 0.678 0.981 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.665 0.962 0.338 1.965
13 0.672 0.958 0.316 1.946
14 0.672 0.964 0.275 1.911
15 0.679 0.983 0.236 1.898
16 0.679 0.979 0.239 1.897
17 1.245 2.946 0.011 4.201
18 1.233 2.980 0.004 4.217
19 1.244 2.943 0.010 4.198
20 1.247 2.940 0.011 4.198
21 1.248 2.977 0.011 4.237
22 1.230 2.990 0.004 4.224
23 1.241 2.954 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.975 2.189 0.006 3.170
26 0.961 2.242 0.014 3.216
27 0.964 2.232 0.014 3.210
28 0.974 2.197 0.006 3.177
29 0.960 2.243 0.014 3.216
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.166 0.003 0.000 0.169
38 0.163 0.002 0.000 0.165
39 0.165 0.002 0.000 0.167
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.158 0.007 0.000 0.165
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.83 3.03 91.98
total amount of memory used by VASP MPI-rank0 1508460. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 317.847
User time (sec): 312.847
System time (sec): 5.000
Elapsed time (sec): 317.986
Maximum memory used (kb): 2885048.
Average memory used (kb): N/A
Minor page faults: 242750
Major page faults: 0
Voluntary context switches: 4194